EcoDrugPlus


Synonyms	NSC-405647
Molecule Category	Free-form
UNII	KLF1HS0SXJ
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-405647

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	RODXRVNMMDRFIK-UHFFFAOYSA-N
Smiles	COc1cc2C=CC(=O)Oc2cc1O
InChI	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

InChI Key

RODXRVNMMDRFIK-UHFFFAOYSA-N

Smiles

COc1cc2C=CC(=O)Oc2cc1O

InChI

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Property Name	Value
Molecular Formula	C10H8O4
Molecular Weight	192.17
AlogP	1.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	55.76
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8O4

Molecular Weight

192.17

AlogP

1.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

55.76

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Fusarium	-	-	-	-	51.8
Fusarium verticillioides	-	-	-	-	90

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Fusarium

51.8

Fusarium verticillioides

Resources	Reference
ChEMBL	CHEMBL71851
FDA SRS	KLF1HS0SXJ
PDB	T83
PubChem	5280460
SureChEMBL	SCHEMBL147702
ZINC	ZINC00057733

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SCOPOLETIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References